4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 848505
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(C1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c22-16-13-20(12-9-19-16)14-18(24)8-4-10-21(17(18)23)11-7-15-5-2-1-3-6-15/h1-3,5-6,24H,4,7-14H2,(H,19,22)
• InChIKey: JKXRCYDYOSTORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.433767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0245916
• LogD (pH = 7.4): -0.007221693
• Log P: 0.048498105
• 摩尔折射率: 91.4337 cm^3
• 极化性: 35.541668 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.95
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5